2-[4-[(2-butyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]benzoic acid

C25H23N3O4 — CID 15069344

IUPAC2-[4-[(2-butyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2c([N+](=O)[O-])cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H23N3O4/c1-2-3-11-23-26-24-21(9-6-10-22(24)28(31)32)27(23)16-17-12-14-18(15-13-17)19-7-4-5-8-20(19)25(29)30/h4-10,12-15H,2-3,11,16H2,1H3,(H,29,30)
InChIKeyGMQBIBAQGGZIHR-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.70
Rot. Bonds8

About 2-[4-[(2-butyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 15069344) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID15069344
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name2-[4-[(2-butyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2c([N+](=O)[O-])cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H23N3O4/c1-2-3-11-23-26-24-21(9-6-10-22(24)28(31)32)27(23)16-17-12-14-18(15-13-17)19-7-4-5-8-20(19)25(29)30/h4-10,12-15H,2-3,11,16H2,1H3,(H,29,30)
InChIKeyGMQBIBAQGGZIHR-UHFFFAOYSA-N
XLogP5.70
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]benzoic acid (CID 15069344) is 2-[4-[(2-butyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1nc2c([N+](=O)[O-])cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is GMQBIBAQGGZIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-2-3-11-23-26-24-21(9-6-10-22(24)28(31)32)27(23)16-17-12-14-18(15-13-17)19-7-4-5-8-20(19)25(29)30/h4-10,12-15H,2-3,11,16H2,1H3,(H,29,30).
What are the key properties of 2-[4-[(2-butyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 429.48 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 15069344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).